[7-amino-2-(4,5-dimethylhexyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-yl] 2,2-dimethylpropanoate

C25H41NO3 — CID 118027249

IUPAC[7-amino-2-(4,5-dimethylhexyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-yl] 2,2-dimethylpropanoate
SMILESCc1c2c(c(C)c(N)c1OC(=O)C(C)(C)C)OC(C)(CCCC(C)C(C)C)CC2
InChIInChI=1S/C25H41NO3/c1-15(2)16(3)11-10-13-25(9)14-12-19-17(4)22(28-23(27)24(6,7)8)20(26)18(5)21(19)29-25/h15-16H,10-14,26H2,1-9H3
InChIKeyPSTCYIVCVBGRPY-UHFFFAOYSA-N
MW403.61 g/mol
LogP6.38
Rot. Bonds6

About [7-amino-2-(4,5-dimethylhexyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-yl] 2,2-dimethylpropanoate

[7-amino-2-(4,5-dimethylhexyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-yl] 2,2-dimethylpropanoate (PubChem CID 118027249) has the molecular formula C25H41NO3 and a molecular weight of 403.61 g/mol. Its IUPAC name is [7-amino-2-(4,5-dimethylhexyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[7-amino-2-(4,5-dimethylhexyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-yl] 2,2-dimethylpropanoate
PubChem CID118027249
Molecular FormulaC25H41NO3
Molecular Weight403.61 g/mol
Exact Mass403.31
IUPAC Name[7-amino-2-(4,5-dimethylhexyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-yl] 2,2-dimethylpropanoate
SMILESCc1c2c(c(C)c(N)c1OC(=O)C(C)(C)C)OC(C)(CCCC(C)C(C)C)CC2
InChIInChI=1S/C25H41NO3/c1-15(2)16(3)11-10-13-25(9)14-12-19-17(4)22(28-23(27)24(6,7)8)20(26)18(5)21(19)29-25/h15-16H,10-14,26H2,1-9H3
InChIKeyPSTCYIVCVBGRPY-UHFFFAOYSA-N
XLogP6.38
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [7-amino-2-(4,5-dimethylhexyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

2,5,7,8-tetramethyl-2-[(4R,8S,12S)-4,8,12,13-tetramethyltetradecyl]-3,4-dihydrochromen-6-ol
CID 134876410
1-O-methyl 5-O-[(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate
CID 155713388
ethane;[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2-dimethylpentanoate
CID 155713428
1-O-methyl 5-O-[(2R)-2,5,7,8-tetramethyl-2-[(8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate
CID 155713386
ethane;1-O-methyl 5-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate
CID 155713390
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
[2-[(3S)-3-ethyl-3,5,6-trimethylheptyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 118087548
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(aminomethoxy)-5-methyl-4-oxohexanoate
CID 175621198
phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate
CID 155713441
(3,4-dihydroxy-3-methylbutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate
CID 19900609
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-amino-3-sulfanylpropanoate
CID 10143366
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanoate
CID 91392163

Frequently Asked Questions

What is the IUPAC name of [7-amino-2-(4,5-dimethylhexyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-yl] 2,2-dimethylpropanoate?
The IUPAC name of [7-amino-2-(4,5-dimethylhexyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-yl] 2,2-dimethylpropanoate (CID 118027249) is [7-amino-2-(4,5-dimethylhexyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [7-amino-2-(4,5-dimethylhexyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [7-amino-2-(4,5-dimethylhexyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-yl] 2,2-dimethylpropanoate is Cc1c2c(c(C)c(N)c1OC(=O)C(C)(C)C)OC(C)(CCCC(C)C(C)C)CC2.
What is the InChIKey of [7-amino-2-(4,5-dimethylhexyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-yl] 2,2-dimethylpropanoate?
The InChIKey is PSTCYIVCVBGRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO3/c1-15(2)16(3)11-10-13-25(9)14-12-19-17(4)22(28-23(27)24(6,7)8)20(26)18(5)21(19)29-25/h15-16H,10-14,26H2,1-9H3.
What are the key properties of [7-amino-2-(4,5-dimethylhexyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-yl] 2,2-dimethylpropanoate?
[7-amino-2-(4,5-dimethylhexyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-yl] 2,2-dimethylpropanoate has a molecular weight of 403.61 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-amino-2-(4,5-dimethylhexyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 118027249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).